5-chloro-1,3-dimethylpyrazole-4-carbaldehyde;3,4-dichlorophenol;5-(3,4-dichlorophenoxy)-1,3-dimethylpyrazole-4-carbaldehyde

C24H21Cl5N4O4 — CID 160509617

About 5-chloro-1,3-dimethylpyrazole-4-carbaldehyde;3,4-dichlorophenol;5-(3,4-dichlorophenoxy)-1,3-dimethylpyrazole-4-carbaldehyde

5-chloro-1,3-dimethylpyrazole-4-carbaldehyde;3,4-dichlorophenol;5-(3,4-dichlorophenoxy)-1,3-dimethylpyrazole-4-carbaldehyde (PubChem CID 160509617) has the molecular formula C24H21Cl5N4O4 and a molecular weight of 606.72 g/mol. Its IUPAC name is 5-chloro-1,3-dimethylpyrazole-4-carbaldehyde;3,4-dichlorophenol;5-(3,4-dichlorophenoxy)-1,3-dimethylpyrazole-4-carbaldehyde.

Molecular Properties

• Compound Name: 5-chloro-1,3-dimethylpyrazole-4-carbaldehyde;3,4-dichlorophenol;5-(3,4-dichlorophenoxy)-1,3-dimethylpyrazole-4-carbaldehyde
• PubChem CID: 160509617
• Molecular Formula: C24H21Cl5N4O4
• Molecular Weight: 606.72 g/mol
• Exact Mass: 604.00
• IUPAC Name: 5-chloro-1,3-dimethylpyrazole-4-carbaldehyde;3,4-dichlorophenol;5-(3,4-dichlorophenoxy)-1,3-dimethylpyrazole-4-carbaldehyde
• SMILES: Cc1nn(C)c(Cl)c1C=O.Cc1nn(C)c(Oc2ccc(Cl)c(Cl)c2)c1C=O.Oc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C12H10Cl2N2O2.C6H4Cl2O.C6H7ClN2O/c1-7-9(6-17)12(16(2)15-7)18-8-3-4-10(13)11(14)5-8;7-5-2-1-4(9)3-6(5)8;1-4-5(3-10)6(7)9(2)8-4/h3-6H,1-2H3;1-3,9H;3H,1-2H3
• InChIKey: QSWJPZOOFWFTCU-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 99.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.72
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1,3-dimethylpyrazole-4-carbaldehyde;3,4-dichlorophenol;5-(3,4-dichlorophenoxy)-1,3-dimethylpyrazole-4-carbaldehyde?

The IUPAC name of 5-chloro-1,3-dimethylpyrazole-4-carbaldehyde;3,4-dichlorophenol;5-(3,4-dichlorophenoxy)-1,3-dimethylpyrazole-4-carbaldehyde (CID 160509617) is 5-chloro-1,3-dimethylpyrazole-4-carbaldehyde;3,4-dichlorophenol;5-(3,4-dichlorophenoxy)-1,3-dimethylpyrazole-4-carbaldehyde.

What is the SMILES notation for 5-chloro-1,3-dimethylpyrazole-4-carbaldehyde;3,4-dichlorophenol;5-(3,4-dichlorophenoxy)-1,3-dimethylpyrazole-4-carbaldehyde?

The canonical SMILES for 5-chloro-1,3-dimethylpyrazole-4-carbaldehyde;3,4-dichlorophenol;5-(3,4-dichlorophenoxy)-1,3-dimethylpyrazole-4-carbaldehyde is Cc1nn(C)c(Cl)c1C=O.Cc1nn(C)c(Oc2ccc(Cl)c(Cl)c2)c1C=O.Oc1ccc(Cl)c(Cl)c1.

What is the InChIKey of 5-chloro-1,3-dimethylpyrazole-4-carbaldehyde;3,4-dichlorophenol;5-(3,4-dichlorophenoxy)-1,3-dimethylpyrazole-4-carbaldehyde?

The InChIKey is QSWJPZOOFWFTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2O2.C6H4Cl2O.C6H7ClN2O/c1-7-9(6-17)12(16(2)15-7)18-8-3-4-10(13)11(14)5-8;7-5-2-1-4(9)3-6(5)8;1-4-5(3-10)6(7)9(2)8-4/h3-6H,1-2H3;1-3,9H;3H,1-2H3.

What are the key properties of 5-chloro-1,3-dimethylpyrazole-4-carbaldehyde;3,4-dichlorophenol;5-(3,4-dichlorophenoxy)-1,3-dimethylpyrazole-4-carbaldehyde?

5-chloro-1,3-dimethylpyrazole-4-carbaldehyde;3,4-dichlorophenol;5-(3,4-dichlorophenoxy)-1,3-dimethylpyrazole-4-carbaldehyde has a molecular weight of 606.72 g/mol, XLogP of 7.53, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-1,3-dimethylpyrazole-4-carbaldehyde;3,4-dichlorophenol;5-(3,4-dichlorophenoxy)-1,3-dimethylpyrazole-4-carbaldehyde is sourced from PubChem (CID 160509617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).